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比较分子场分析中的非线性依赖性。

Nonlinear dependence in comparative molecular field analysis.

作者信息

Kim K H

机构信息

Pharmaceutical Products Division, Abbott Laboratories, Abbott Park, IL 60064.

出版信息

J Comput Aided Mol Des. 1993 Feb;7(1):71-82. doi: 10.1007/BF00141576.

DOI:10.1007/BF00141576
PMID:8473919
Abstract

The applicability of the comparative molecular field analysis (CoMFA) approach to describe the nonlinear dependence of biological activity on lipophilicity in 3D quantitative structure-activity relationships (QSAR) has been demonstrated. The results indicate that the CoMFA approach is appropriate for describing nonlinear effects in 3D QSAR studies.

摘要

比较分子场分析（CoMFA）方法在三维定量构效关系（3D QSAR）中描述生物活性对亲脂性的非线性依赖性的适用性已得到证明。结果表明，CoMFA方法适用于描述3D QSAR研究中的非线性效应。

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本文引用的文献

1
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J Am Chem Soc. 1988 Aug 1;110(18):5959-67. doi: 10.1021/ja00226a005.
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Hydrophobicity and central nervous system agents: on the principle of minimal hydrophobicity in drug design.疏水性与中枢神经系统药物：论药物设计中的最小疏水性原则
J Pharm Sci. 1987 Sep;76(9):663-87. doi: 10.1002/jps.2600760902.
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The use of non-correlated log P and (log P) 2 values in quantitative structure activity relationships.
核苷和核苷酸的抗人类免疫缺陷病毒活性：与分子静电势数据的相关性
Antimicrob Agents Chemother. 2000 Nov;44(11):2939-47. doi: 10.1128/AAC.44.11.2939-2947.2000.
4
Receptor-based 3D QSAR analysis of estrogen receptor ligands--merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods.雌激素受体配体的基于受体的三维定量构效关系分析——将基于受体比对的准确性与基于配体方法的计算效率相结合。
J Comput Aided Mol Des. 2000 Aug;14(6):559-72. doi: 10.1023/a:1008115913787.
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Calculation of hydrophobic parameters directly from three-dimensional structures using comparative molecular field analysis.
J Comput Aided Mol Des. 1995 Aug;9(4):308-18. doi: 10.1007/BF00125172.
非相关的log P和(log P)²值在定量构效关系中的应用。
Acta Pharm Suec. 1980;17(4):199-208.
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Prediction of pharmacological activity by the method of physicochemical-activity relationships.通过物理化学活性关系方法预测药理活性。
Adv Pharmacol Chemother. 1973;11:51-97. doi: 10.1016/s1054-3589(08)60456-1.
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Lipophilic character and biological activity of drugs. II. The parabolic case.
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Toward a quantitative comparative toxicology of organic compounds.迈向有机化合物的定量比较毒理学
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